{"id":"W4400807094","doi":"10.1021/acs.jmedchem.4c00922","title":"Rational <i>In Silico</i> Design of Selective TMPRSS6 Peptidomimetic Inhibitors via Exploitation of the S2 Subpocket","year":2024,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Chemical Synthesis and Analysis","field":"Biochemistry, Genetics and Molecular Biology","cited_by":9,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Sherbrooke","funders":"Fonds de Recherche du Québec - Santé; Canadian Institutes of Health Research","keywords":"Peptidomimetic; In silico; Chemistry; Rational design; Computational biology; Combinatorial chemistry; Structure–activity relationship; Stereochemistry; Pharmacology; Biochemistry; Peptide; In vitro; Genetics; Gene; Biology","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000226816,0.0004953728,0.0004535118,0.0001933595,0.000144268,0.0004282481,0.0003156854,0.0002740535,0.001408123],"category_scores_gemma":[0.0002381054,0.0001765227,0.0003091393,0.0001884983,0.0001640149,0.0002328233,0.000210009,0.0005226127,0.0005417665],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003430839,"about_ca_system_score_gemma":0.0006200475,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004656432,"about_ca_topic_score_gemma":0.001245489,"domain_scores_codex":[0.9999155,0.00001967876,0.00000607463,0.00001612614,0.0000231725,0.00001951739],"domain_scores_gemma":[0.9999521,0.00001286319,0.00001767617,0.00000278922,0.000007471099,0.00000713945],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0009232279,0.0004431973,0.0007869234,0.0005902621,0.00008254578,0.0004739089,0.00005836944,0.05460566,0.9029194,0.004936819,0.001383637,0.0327961],"study_design_scores_gemma":[0.0006094751,0.004203873,0.0008663387,0.00003825592,0.0001229632,0.0006450381,0.00008311306,0.1349335,0.8380761,0.001183726,0.01918782,0.00004980185],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8599275,0.003990846,0.118096,0.0005087514,0.0001103195,0.0009267494,0.001858482,0.0007555704,0.01382566],"genre_scores_gemma":[0.917275,0.002964708,0.07548514,0.0001671729,0.00001840237,0.0002500794,0.001204098,0.00006544486,0.00256995],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001408123,"threshold_uncertainty_score":0.004710674,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007175915377469982,"score_gpt":0.2333601067533032,"score_spread":0.2261841913758333,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}